N-(2-boc-氨基乙基)-4-溴苯磺酰胺 | 310480-85-4

• 物质功能分类: 原料药 - 人工合成抗感染类药 - 磺胺类药及增效剂
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: N-(2-boc-氨基乙基)-4-溴苯磺酰胺
• 中文别名: 2-(4-溴苯基磺酰氨基)乙基氨基甲酸叔丁酯
• 英文名称: tert-butyl (2-((4-bromophenyl)sulfonamido)ethyl)carbamate
• 英文别名: t-Butyl 2-(4-bromophenylsulfonamido)ethylcarbamate；tert-butyl N-[2-[(4-bromophenyl)sulfonylamino]ethyl]carbamate
• CAS: 310480-85-4
• 化学式: C₁₃H₁₉BrN₂O₄S
• 分子量: 379.275
• InChiKey: NBFPYRUCEUVPFK-UHFFFAOYSA-N

物化性质

• 密度：
  1.417±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  21
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  92.9
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2935009090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: t-Butyl 2-(4-bromophenylsulfonamido)ethylcarbamate
Synonyms: N-(2-BOC-aminoethyl)-4-bromobenzenesulfonamide

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: t-Butyl 2-(4-bromophenylsulfonamido)ethylcarbamate
CAS number: 310480-85-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C13H19BrN2O4S
Molecular weight: 379.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen bromide, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N-(2-boc-氨基乙基)-4-溴苯磺酰胺 在 四(三苯基膦)钯 、 palladium diacetate potassium acetate 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.17h， 生成 1,1-dimethylethyl [2-({[4-(5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl}amino)ethyl]carbamate
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS
  [FR] NOUVEAUX COMPOSÉS

  摘要：

  这项发明涉及某些新颖化合物。具体而言，该发明涉及符合式(I)及其盐的化合物。该发明的化合物是激酶活性抑制剂，特别是IKK2活性的抑制剂。

  公开号：

  WO2009112473A1
• 作为产物：
  描述：

  4-溴苯磺酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 0.17h， 生成 N-(2-boc-氨基乙基)-4-溴苯磺酰胺
  参考文献：
  名称：

  WO2008/34860

  摘要：

  公开号：

文献信息

• BICYCLIC COMPOUNDS AND USE AS ANTIDIABETICS
  申请人：Fang Jing

  公开号：US20100029650A1

  公开（公告）日：2010-02-04

  The present invention relates to novel compounds that are useful in the treatment of metabolic disorders, particularly type II diabetes mellitus and related disorders, and also to the methods for the making and use of such compounds.

  本发明涉及一种新型化合物，该化合物在治疗代谢性疾病，特别是Ⅱ型糖尿病及相关疾病方面具有用途，并且还涉及制备和使用这种化合物的方法。
• Inhibitors of factor Xa
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US06545055B1

  公开（公告）日：2003-04-08

  Novel compounds, their salts and compositions related thereto having activity against mammalian factor Xa are disclosed. The compounds are useful in vitro or in vivo for preventing or treating coagulation disorders.

  揭示了一种对哺乳动物凝血因子Xa具有活性的新化合物、其盐和相关的组合物。这些化合物在体外或体内用于预防或治疗凝血紊乱。
• Antibacterial sulfonimidamide-based oligopeptides as type I signal peptidase inhibitors: Synthesis and biological evaluation
  作者：Andrea Benediktsdottir、Lu Lu、Sha Cao、Edouard Zamaratski、Anders Karlén、Sherry L. Mowbray、Diarmaid Hughes、Anja Sandström

  DOI：10.1016/j.ejmech.2021.113699

  日期：2021.11

  for developing novel antibiotics. Antibacterial activity depends on these oligopeptides having a cationic modification to increase their permeation. Unfortunately, this modification is associated with cytotoxicity, motivating the need for novel approaches. The sulfonimidamide functionality has recently gained much interest in drug design and discovery, as a means of introducing chirality and an imine-handle

  已知具有亲脂尾部的寡肽硼酸盐可抑制大肠杆菌中的 I 型信号肽酶，这是开发新型抗生素的有希望的药物靶点。抗菌活性取决于这些寡肽具有阳离子修饰以增加其渗透性。不幸的是，这种修饰与细胞毒性有关，激发了对新方法的需求。磺酰亚胺官能团最近在药物设计和发现中引起了极大的兴趣，作为引入手性和亚胺手柄的一种手段，从而允许掺入额外的取代基。这反过来又可以调整化学和生物特性，这是在这里探索的。我们表明，在一系列信号肽酶抑制剂中，在亲脂性尾部和肽之间引入磺胺会导致抗菌活性，而磺胺等排体和先前已知的非阳离子类似物则没有活性。此外，我们发现用磺胺替代磺胺会降低细胞毒性，并且通过在磺胺基序中添加阳离子侧链也可以看到类似的结果。这是将磺酰亚胺官能团掺入生物活性肽，更具体地说是掺入抗菌寡肽的第一份报告，并评估了其生物效应。
• NOVEL COMPOUNDS
  申请人：Bamborough Paul

  公开号：US20080176891A1

  公开（公告）日：2008-07-24

  The invention is directed to certain novel compounds. Specifically, the invention is directed to compounds according to formula (I): and salts thereof. The compounds of the invention are inhibitors of kinase activity, in particular IKK2 activity.

  本发明涉及某些新型化合物。具体而言，本发明涉及公式（I）所示的化合物及其盐。本发明的化合物是激酶活性抑制剂，特别是IKK2活性的抑制剂。
• PYRROLO[2,3-B]PYRIDIN-4-YL-BENZENESULFONAMIDE COMPOUNDS AS 1KK2 INHIBITORS
  申请人：Bamborough Paul

  公开号：US20100035917A1

  公开（公告）日：2010-02-11

  The invention is directed to certain novel compounds. Specifically, the invention is directed to compounds according to Formula (1) and salts thereof. The compounds of the invention are inhibitors of kinase activity, in particular 1KK2 activity.

  本发明涉及某些新颖化合物。具体而言，本发明涉及按照式（1）及其盐的化合物。本发明的化合物是激酶活性抑制剂，特别是1KK2活性抑制剂。